MMsINC Database Search


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MMsINC code: MMs00746692

Type: Neutral
Formula: C₁₅H₂₂INO

SMILES:

Ic1cc(ccc1)C(=O)NCC(CCCC)CC

InChI:

InChI=1/C15H22INO/c1-3-5-7-12(4-2)11-17-15(18)13-8-6-9-14(16)10-13/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6868 kcal/mol

Physical Properties
Molecular Weight: 359.251 g/mol	logS: -5.31416	SlogP: 4.2374	Reactive groups: 0

Topological Properties
Globularity: 0.066914	Sterimol/B1: 2.43793	Sterimol/B2: 4.80589	Sterimol/B3: 5.23753
Sterimol/B4: 5.29708	Sterimol/L: 17.1559

Surface and Volume Properties
Accessible surface: 560.456	Positive charged surface: 306.842	Negative charged surface: 253.613	Volume: 292.625
Hydrophobic surface: 477.485	Hydrophilic surface: 82.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.